restrict to initial spins (BS Section)

[Matt W]

Hi,

the BS section only changes the initial guess, there is nothing to 
particularly keep the local spins as you want. If the guess is good enough 
and your optimization gentle you'll keep the configuration, but otherwise 
it may change. 

There may be something available in the constrained DFT sections that would 
do what you want.

Matt

On Friday, April 28, 2017 at 3:55:52 PM UTC+1, Chris Campbell wrote:
>
> Hello,
>
> I was just wondering if someone knew a keyword to fix the spin 
> configuration to what is stated in my BS section during my GEO_OPT?
>
> I have two copper types in my material which I GEO_OPT. The copper (Cu2+) 
> are dimers so I stated in my BS section one up and one down;  but they seem 
> to change after the optimisation creating some dimers with both coppers 
> have positive spin moments and vice versa.
>
>     &KIND Cu1
>       ELEMENT CU
>       BASIS_SET DZVP-MOLOPT-SR-GTH-q11
>       POTENTIAL GTH-PBE-q11
>        &BS  
>          &ALPHA
>            NEL  0 -1
>            L  2 0
>            N  3 4
>          &END ALPHA
>          &BETA
>            NEL  -2 -1
>            L  2 0
>            N  3 4
>          &END BETA
>        &END BS
>     &END KIND
>     &KIND Cu2
>       ELEMENT CU
>       BASIS_SET DZVP-MOLOPT-SR-GTH-q11
>       POTENTIAL GTH-PBE-q11
>        &BS 
>          &ALPHA
>            NEL  -2 -1
>            L  2 0
>            N  3 4
>          &END ALPHA
>          &BETA
>            NEL  0 -1
>            L  2 0
>            N  3 4
>          &END BETA
>        &END BS
>     &END KIND
>
> Would really appreciate any insight into this.
> I have already attempted not using the BS section and simply stating a 
> MULTIPLICITY but run into the same issue as above (Both coppers in a Copper 
> dimer having the same sign of spin moment)
>
> Cheers,
> Chris 
>
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